(6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione

C33H42N6O6 — CID 131929142

IUPAC(6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
SMILESCOc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)Cn1c(C3CC3)nc3ccccc31)CCCNC2=O
InChIInChI=1S/C33H42N6O6/c1-22-33(43)37(2)16-6-7-17-38(30(41)20-39-26-10-5-4-9-25(26)36-31(39)23-11-12-23)18-8-15-34-32(42)24-13-14-27(28(19-24)44-3)45-21-29(40)35-22/h4-5,9-10,13-14,19,22-23H,6-8,11-12,15-18,20-21H2,1-3H3,(H,34,42)(H,35,40)/t22-/m0/s1
InChIKeyCKIYIIRKROPNNF-QFIPXVFZSA-N
MW618.74 g/mol
LogP2.71
Rot. Bonds4

About (6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione

(6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione (PubChem CID 131929142) has the molecular formula C33H42N6O6 and a molecular weight of 618.74 g/mol. Its IUPAC name is (6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione.

Molecular Properties

Compound Name(6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
PubChem CID131929142
Molecular FormulaC33H42N6O6
Molecular Weight618.74 g/mol
Exact Mass618.32
IUPAC Name(6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
SMILESCOc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)Cn1c(C3CC3)nc3ccccc31)CCCNC2=O
InChIInChI=1S/C33H42N6O6/c1-22-33(43)37(2)16-6-7-17-38(30(41)20-39-26-10-5-4-9-25(26)36-31(39)23-11-12-23)18-8-15-34-32(42)24-13-14-27(28(19-24)44-3)45-21-29(40)35-22/h4-5,9-10,13-14,19,22-23H,6-8,11-12,15-18,20-21H2,1-3H3,(H,34,42)(H,35,40)/t22-/m0/s1
InChIKeyCKIYIIRKROPNNF-QFIPXVFZSA-N
XLogP2.71
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.74
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione with MolForge

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Related Compounds

(6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131934619
(6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131952061
(6S)-21-hydroxy-13-(2-methoxyacetyl)-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione
CID 131927988
(6S)-24-methoxy-6,8-dimethyl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131918264
(6S)-24-methoxy-6,8-dimethyl-13-[(2S)-piperidine-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131941893
1-(azepan-1-yl)-2-(2-cyclohexylbenzimidazol-1-yl)ethanone
CID 16996658
2-(2-cyclohexylbenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 16996660
(4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131896984
4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one
CID 17003905
1-(2,5-dimethoxyphenyl)-4-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003907
(4R)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
CID 39730145
(14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135117833

Frequently Asked Questions

What is the IUPAC name of (6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione?
The IUPAC name of (6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione (CID 131929142) is (6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione.
What is the SMILES notation for (6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione?
The canonical SMILES for (6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione is COc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)Cn1c(C3CC3)nc3ccccc31)CCCNC2=O.
What is the InChIKey of (6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione?
The InChIKey is CKIYIIRKROPNNF-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H42N6O6/c1-22-33(43)37(2)16-6-7-17-38(30(41)20-39-26-10-5-4-9-25(26)36-31(39)23-11-12-23)18-8-15-34-32(42)24-13-14-27(28(19-24)44-3)45-21-29(40)35-22/h4-5,9-10,13-14,19,22-23H,6-8,11-12,15-18,20-21H2,1-3H3,(H,34,42)(H,35,40)/t22-/m0/s1.
What are the key properties of (6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione?
(6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione has a molecular weight of 618.74 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione is sourced from PubChem (CID 131929142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).